CID 9912519

(4as,4br,10bs,12as)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate

Structural Information

Molecular Formula
C24H27N3O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)N(C2=O)CC4=CN=CC=C4)CCC5=C3C=CC(=C5)OS(=O)(=O)N
InChI
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
InChIKey
LSJKARAMQNGZDF-YOEKFXIASA-N
Compound name
[(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

469.16714 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17442 206.6
[M+Na]+ 492.15636 217.6
[M+NH4]+ 487.20096 214.1
[M+K]+ 508.13030 207.7
[M-H]- 468.15986 209.4
[M+Na-2H]- 490.14181 211.0
[M]+ 469.16659 209.4
[M]- 469.16769 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe